(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid

C37H34F9N3O5 — CID 170587375

IUPAC(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCC(N5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C37H34F9N3O5/c1-48-27-11-3-2-7-25(27)30(36(41,42)43)29(31(48)50)24-10-5-8-22-20(6-4-9-23(22)24)18-26(32(51)52)47-33(53)34(37(44,45)46)14-12-21(13-15-34)49-16-17-54-19-28(49)35(38,39)40/h2-11,21,26,28H,12-19H2,1H3,(H,47,53)(H,51,52)/t21?,26-,28+,34?/m0/s1
InChIKeyWBPKALVTPWUDGS-BNNGMBTFSA-N
MW771.68 g/mol
LogP7.24
Rot. Bonds7

About (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 170587375) has the molecular formula C37H34F9N3O5 and a molecular weight of 771.68 g/mol. Its IUPAC name is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
PubChem CID170587375
Molecular FormulaC37H34F9N3O5
Molecular Weight771.68 g/mol
Exact Mass771.24
IUPAC Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCC(N5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C37H34F9N3O5/c1-48-27-11-3-2-7-25(27)30(36(41,42)43)29(31(48)50)24-10-5-8-22-20(6-4-9-23(22)24)18-26(32(51)52)47-33(53)34(37(44,45)46)14-12-21(13-15-34)49-16-17-54-19-28(49)35(38,39)40/h2-11,21,26,28H,12-19H2,1H3,(H,47,53)(H,51,52)/t21?,26-,28+,34?/m0/s1
InChIKeyWBPKALVTPWUDGS-BNNGMBTFSA-N
XLogP7.24
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.68
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid (CID 170587375) is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCC(N5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is WBPKALVTPWUDGS-BNNGMBTFSA-N. The full InChI is InChI=1S/C37H34F9N3O5/c1-48-27-11-3-2-7-25(27)30(36(41,42)43)29(31(48)50)24-10-5-8-22-20(6-4-9-23(22)24)18-26(32(51)52)47-33(53)34(37(44,45)46)14-12-21(13-15-34)49-16-17-54-19-28(49)35(38,39)40/h2-11,21,26,28H,12-19H2,1H3,(H,47,53)(H,51,52)/t21?,26-,28+,34?/m0/s1.
What are the key properties of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 771.68 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(trifluoromethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 170587375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).